(1R,5S,8R)-3-(1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 623170
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H22N4O/c1-20(2)15-11-7-8-12(15)10-21(9-11)17(22)16-18-13-5-3-4-6-14(13)19-16/h3-6,11-12,15H,7-10H2,1-2H3,(H,18,19)/t11-,12+,15+
• InChIKey: GUXCPTTZEYKUNT-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-(1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-(1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-(1H-benzimidazol-2-ylcarbonyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• Acid pKa: 8.763219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0069826
• LogD (pH = 7.4): -1.1434427
• Log P: 0.039125722
• 摩尔折射率: 85.7992 cm^3
• 极化性: 34.139572 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2